N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride

C25H32Cl2N4O2 — CID 44568507

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride
SMILESCCNCc1cccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)c1.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-5-27-14-19-7-6-8-20(12-19)25(31)28-24-11-18(4)30(29-24)15-21-13-22(26)9-10-23(21)32-16-17(2)3;/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,29,31);1H
InChIKeyHUWHODDVPTZZEN-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.71
Rot. Bonds10

About N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride (PubChem CID 44568507) has the molecular formula C25H32Cl2N4O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride
PubChem CID44568507
Molecular FormulaC25H32Cl2N4O2
Molecular Weight491.46 g/mol
Exact Mass490.19
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride
SMILESCCNCc1cccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)c1.Cl
InChIInChI=1S/C25H31ClN4O2.ClH/c1-5-27-14-19-7-6-8-20(12-19)25(31)28-24-11-18(4)30(29-24)15-21-13-22(26)9-10-23(21)32-16-17(2)3;/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,29,31);1H
InChIKeyHUWHODDVPTZZEN-UHFFFAOYSA-N
XLogP5.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride (CID 44568507) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride is CCNCc1cccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)c1.Cl.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride?
The InChIKey is HUWHODDVPTZZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2.ClH/c1-5-27-14-19-7-6-8-20(12-19)25(31)28-24-11-18(4)30(29-24)15-21-13-22(26)9-10-23(21)32-16-17(2)3;/h6-13,17,27H,5,14-16H2,1-4H3,(H,28,29,31);1H.
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride has a molecular weight of 491.46 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(ethylaminomethyl)benzamide;hydrochloride is sourced from PubChem (CID 44568507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).